[
  {
    "molid": "mol4863",
    "smiles": "Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": -6.883194446563721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2nc(C(F)(F)F)[nH]c12",
        "std_free_energy": 2.0432496070861816,
        "relative_population": 0.24559206610480475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH]c(C(F)(F)F)nc2[nH+]1",
        "std_free_energy": 1.721039056777954,
        "relative_population": 0.3389601137575679
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2[nH]c(C(F)(F)F)nc2n1",
        "std_free_energy": 2.777437210083008,
        "relative_population": 0.11785844534387066
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2nc(C(F)(F)F)[nH]c2c(N)[nH+]1",
        "std_free_energy": 2.2777864933013916,
        "relative_population": 0.19424786639976802
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH]c(C(F)(F)F)[nH+]c2n1",
        "std_free_energy": 2.9088823795318604,
        "relative_population": 0.10334150839398863
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(N)c2[n-]c(C(F)(F)F)nc2n1",
        "std_free_energy": -3.147759437561035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]